ID: ALA429917
PubChem CID: 44454249
Max Phase: Preclinical
Molecular Formula: C60H87N21O13S
Molecular Weight: 1342.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12
Standard InChI: InChI=1S/C60H87N21O13S/c1-5-34(2)50(78-55(89)44(16-10-30-72-60(66)67)74-53(87)42(14-8-28-70-58(62)63)73-51(85)35-18-20-36(21-19-35)79-80-37-22-24-38(25-23-37)81(3)4)57(91)77-46(33-48(61)82)56(90)75-43(15-9-29-71-59(64)65)54(88)76-45(26-27-49(83)84)52(86)69-32-31-68-41-13-6-12-40-39(41)11-7-17-47(40)95(92,93)94/h6-7,11-13,17-25,34,42-46,50,68H,5,8-10,14-16,26-33H2,1-4H3,(H2,61,82)(H,69,86)(H,73,85)(H,74,87)(H,75,90)(H,76,88)(H,77,91)(H,78,89)(H,83,84)(H4,62,63,70)(H4,64,65,71)(H4,66,67,72)(H,92,93,94)/b80-79+/t34-,42-,43-,44-,45-,46-,50-/m0/s1
Standard InChI Key: KRULGNUZUZUABA-BINCXVMRSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1342.56 | Molecular Weight (Monoisotopic): 1341.6513 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Agarkov A, Chauhan S, Lory PJ, Gilbertson SR, Motin VL.. (2008) Substrate specificity and screening of the integral membrane protease Pla., 18 (1): [PMID:17981463] [10.1016/j.bmcl.2007.09.104] |
Source(1):